CID 486196

H-ala-glu-ala-met-ser-gln-val-ala-asn-oh

Structural Information

Molecular Formula
C36H61N11O15S
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)O)N
InChI
InChI=1S/C36H61N11O15S/c1-15(2)27(35(60)41-18(5)30(55)45-22(36(61)62)13-25(39)50)47-33(58)19(7-9-24(38)49)44-34(59)23(14-48)46-32(57)21(11-12-63-6)43-29(54)17(4)40-31(56)20(8-10-26(51)52)42-28(53)16(3)37/h15-23,27,48H,7-14,37H2,1-6H3,(H2,38,49)(H2,39,50)(H,40,56)(H,41,60)(H,42,53)(H,43,54)(H,44,59)(H,45,55)(H,46,57)(H,47,58)(H,51,52)(H,61,62)/t16-,17-,18-,19-,20-,21-,22-,23-,27-/m0/s1
InChIKey
JVRVHOORDLZKDQ-YWANBQDGSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.4069 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.41418 294.0
[M+Na]+ 942.39612 284.0
[M-H]- 918.39962 301.3
[M+NH4]+ 937.44072 294.3
[M+K]+ 958.37006 284.6
[M+H-H2O]+ 902.40416 271.6
[M+HCOO]- 964.40510 293.8
[M+CH3COO]- 978.42075 295.5
[M+Na-2H]- 940.38157 338.6
[M]+ 919.40635 325.7
[M]- 919.40745 325.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.